CID 384675

Nsc674720

Structural Information

Molecular Formula
C22H13ClN2O6
SMILES
C1=CC=C(C(=C1)C(=O)C2=CC3=C(C=C2)OC(=O)N3CC(=O)C4=CC=C(C=C4)[N+](=O)[O-])Cl
InChI
InChI=1S/C22H13ClN2O6/c23-17-4-2-1-3-16(17)21(27)14-7-10-20-18(11-14)24(22(28)31-20)12-19(26)13-5-8-15(9-6-13)25(29)30/h1-11H,12H2
InChIKey
BEXZXBQWGVYTEL-UHFFFAOYSA-N
Compound name
5-(2-chlorobenzoyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.0462 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.05348 200.6
[M+Na]+ 459.03542 208.6
[M-H]- 435.03892 211.4
[M+NH4]+ 454.08002 209.0
[M+K]+ 475.00936 200.3
[M+H-H2O]+ 419.04346 195.6
[M+HCOO]- 481.04440 218.0
[M+CH3COO]- 495.06005 220.7
[M+Na-2H]- 457.02087 204.0
[M]+ 436.04565 206.7
[M]- 436.04675 206.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.